2-methylpyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 272509
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1(C(=O)O)c(nccc1)C.Cl
• Canonical SMILES: OC(=O)c1cccnc1C.Cl
• InChI: InChI=1S/C7H7NO2.ClH/c1-5-6(7(9)10)3-2-4-8-5;/h2-4H,1H3,(H,9,10);1H
• InChIKey: AVVWIRGCRHNVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methylpyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-methylpyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD04114136
• PubChem SID: 164328419
• PubChem CID: 2762810

CALCULATED PROPERTIES

• Acid pKa: 1.8688586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.194382
• LogD (pH = 7.4): -2.4119756
• Log P: -1.0634251
• Molar Refractivity: 35.7488 cm^3
• Polarizability: 13.549083 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%